4,4,5,5-tetramethyl-2-[3-methyl-5-(1-methylcyclobutyl)phenyl]-1,3,2-dioxaborolane

C18H27BO2 — CID 59156682

IUPAC4,4,5,5-tetramethyl-2-[3-methyl-5-(1-methylcyclobutyl)phenyl]-1,3,2-dioxaborolane
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc(C2(C)CCC2)c1
InChIInChI=1S/C18H27BO2/c1-13-10-14(18(6)8-7-9-18)12-15(11-13)19-20-16(2,3)17(4,5)21-19/h10-12H,7-9H2,1-6H3
InChIKeyWBXQYSUUJUGZKJ-UHFFFAOYSA-N
MW286.22 g/mol
LogP3.74
Rot. Bonds2

About 4,4,5,5-tetramethyl-2-[3-methyl-5-(1-methylcyclobutyl)phenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[3-methyl-5-(1-methylcyclobutyl)phenyl]-1,3,2-dioxaborolane (PubChem CID 59156682) has the molecular formula C18H27BO2 and a molecular weight of 286.22 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[3-methyl-5-(1-methylcyclobutyl)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[3-methyl-5-(1-methylcyclobutyl)phenyl]-1,3,2-dioxaborolane
PubChem CID59156682
Molecular FormulaC18H27BO2
Molecular Weight286.22 g/mol
Exact Mass286.21
IUPAC Name4,4,5,5-tetramethyl-2-[3-methyl-5-(1-methylcyclobutyl)phenyl]-1,3,2-dioxaborolane
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc(C2(C)CCC2)c1
InChIInChI=1S/C18H27BO2/c1-13-10-14(18(6)8-7-9-18)12-15(11-13)19-20-16(2,3)17(4,5)21-19/h10-12H,7-9H2,1-6H3
InChIKeyWBXQYSUUJUGZKJ-UHFFFAOYSA-N
XLogP3.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.22
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-(3-cyclohexyl-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140885765
pentafluoro-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane
CID 158624868
2-[4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90049145
4,4,5,5-tetramethyl-2-[5-methyl-8,11-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)perylen-2-yl]-1,3,2-dioxaborolane
CID 89063635
N-tert-butyl-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 75486808
2-methyl-2-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanenitrile
CID 162341384
N,N,3-trimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 53217299
1-[2-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]pyrrolidine
CID 75537247
2-(3,5-difluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131676913
2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 2734649
2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56973158
[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-trimethylsilane
CID 15543911

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[3-methyl-5-(1-methylcyclobutyl)phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[3-methyl-5-(1-methylcyclobutyl)phenyl]-1,3,2-dioxaborolane (CID 59156682) is 4,4,5,5-tetramethyl-2-[3-methyl-5-(1-methylcyclobutyl)phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[3-methyl-5-(1-methylcyclobutyl)phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[3-methyl-5-(1-methylcyclobutyl)phenyl]-1,3,2-dioxaborolane is Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C2(C)CCC2)c1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[3-methyl-5-(1-methylcyclobutyl)phenyl]-1,3,2-dioxaborolane?
The InChIKey is WBXQYSUUJUGZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BO2/c1-13-10-14(18(6)8-7-9-18)12-15(11-13)19-20-16(2,3)17(4,5)21-19/h10-12H,7-9H2,1-6H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[3-methyl-5-(1-methylcyclobutyl)phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[3-methyl-5-(1-methylcyclobutyl)phenyl]-1,3,2-dioxaborolane has a molecular weight of 286.22 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[3-methyl-5-(1-methylcyclobutyl)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 59156682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).